2-(5-Amino-1H-1,2,4-triazol-3-yl)acetic acid

Introduction

CAS No. :	143832-52-4	MDL No. :	MFCD00457974
Formula :	C4H6N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ONMNOXQLJYNSKN-UHFFFAOYSA-N
M.W :	142.12	Pubchem ID :	566585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.33
TPSA :	104.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.51
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-0.98
Log Po/w (MLOGP) :	-1.23
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	54.4 mg/ml ; 0.383 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	19.6 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	78.6 mg/ml ; 0.553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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